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Tags: MD simulations

Online Presentations (1-6 of 6)

  1. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...

    https://nanohub.org/resources/11917

  2. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

    https://nanohub.org/resources/11918

  3. Ripples and Warping of Graphene: A Theoretical Study

    08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked...

    https://nanohub.org/resources/9010

  4. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

    11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten

    Computational Microscope All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are...

    https://nanohub.org/resources/6253

  5. MSE 597G: An Introduction to Molecular Dynamics

    13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    https://nanohub.org/resources/5760

  6. Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics

    08 Aug 2008 | Online Presentations | Contributor(s): Larry H. Scott, Omar N Sobh

    There is considerable interest in the lateral organization of biological membranes. While membrane proteins obviously influence on the localized properties of membranes, the lipids themselves also...

    https://nanohub.org/resources/5212

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